PC-Compounds ::= { { id { id cid 70595838 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { cl, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 57, 13, 18, 8, 10, 13, 11, 16, 17, 12, 14, 18, 12, 20, 9, 31, 32, 11, 33, 34, 12, 35, 36, 37, 38, 15, 15, 21, 22, 23, 39, 40, 24, 41, 42, 19, 20, 27, 28, 25, 43, 26, 44, 45, 46, 47, 48, 49, 50, 26, 51, 52, 29, 53, 30, 54, 30, 55, 56 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 110683, 10, -4 }, { 25409, 10, -4 }, { 2475, 10, -3 }, { 39748, 10, -4 }, { 68369, 10, -4 }, { 34748, 10, -4 }, { 52453, 10, -4 }, { 44086, 10, -4 }, { 54058, 10, -4 }, { 45982, 10, -4 }, { 58397, 10, -4 }, { 43757, 10, -4 }, { 29747, 10, -4 }, { 25738, 10, -4 }, { 23513, 10, -4 }, { 72708, 10, -4 }, { 74002, 10, -4 }, { 33809, 10, -4 }, { 4237, 10, -3 }, { 51755, 10, -4 }, { 18212, 10, -4 }, { 13607, 10, -4 }, { 8268, 10, -3 }, { 83974, 10, -4 }, { 8235, 10, -4 }, { 5917, 10, -4 }, { 41392, 10, -4 }, { 60812, 10, -4 }, { 5031, 10, -3 }, { 60085, 10, -4 }, { 44704, 10, -4 }, { 38118, 10, -4 }, { 53441, 10, -4 }, { 60027, 10, -4 }, { 51568, 10, -4 }, { 49848, 10, -4 }, { 59014, 10, -4 }, { 52429, 10, -4 }, { 73325, 10, -4 }, { 6674, 10, -3 }, { 68351, 10, -4 }, { 75532, 10, -4 }, { 19662, 10, -4 }, { 12298, 10, -4 }, { 83143, 10, -4 }, { 88863, 10, -4 }, { 82217, 10, -4 }, { 84438, 10, -4 }, { 90157, 10, -4 }, { 83511, 10, -4 }, { 3707, 10, -4 }, { 0, 10, 0 }, { 35776, 10, -4 }, { 66367, 10, -4 }, { 49822, 10, -4 }, { 65221, 10, -4 }, { 120683, 10, -4 } }, y { { 45852, 10, -4 }, { 70392, 10, -4 }, { 24867, 10, -4 }, { 61382, 10, -4 }, { 80896, 10, -4 }, { 39475, 10, -4 }, { 3808, 10, -3 }, { 70392, 10, -4 }, { 71139, 10, -4 }, { 53564, 10, -4 }, { 80148, 10, -4 }, { 43814, 10, -4 }, { 61382, 10, -4 }, { 43814, 10, -4 }, { 53564, 10, -4 }, { 89906, 10, -4 }, { 72633, 10, -4 }, { 29101, 10, -4 }, { 23168, 10, -4 }, { 27687, 10, -4 }, { 36612, 10, -4 }, { 56787, 10, -4 }, { 90653, 10, -4 }, { 73381, 10, -4 }, { 39606, 10, -4 }, { 49761, 10, -4 }, { 12362, 10, -4 }, { 21714, 10, -4 }, { 6181, 10, -4 }, { 10888, 10, -4 }, { 76561, 10, -4 }, { 72071, 10, -4 }, { 6497, 10, -3 }, { 6946, 10, -3 }, { 50873, 10, -4 }, { 58411, 10, -4 }, { 86318, 10, -4 }, { 81828, 10, -4 }, { 96075, 10, -4 }, { 91585, 10, -4 }, { 70084, 10, -4 }, { 66625, 10, -4 }, { 30584, 10, -4 }, { 62847, 10, -4 }, { 8447, 10, -3 }, { 91116, 10, -4 }, { 96836, 10, -4 }, { 67198, 10, -4 }, { 73844, 10, -4 }, { 79563, 10, -4 }, { 35371, 10, -4 }, { 51611, 10, -4 }, { 9736, 10, -4 }, { 24468, 10, -4 }, { 0, 10, 0 }, { 7416, 10, -4 }, { 45852, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 14, 14, 15, 18, 19, 19, 20, 21, 22, 25, 27, 28, 29 }, aid2 { 12, 18, 12, 20, 15, 21, 22, 19, 20, 27, 28, 25, 26, 26, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 645, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BB0000400000000000000000000000000000000003060 80000580000000814000001E00000000000C08C1980433C083000000A802277274008200012502 000988011864C808603AC0DD91942188608600C8C9C71888008E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[3-(diethylamino)propyl]-7H-quinazolino[3,2-a][1,4]benzo diazepine-5,13-dione;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[3-(diethylamino)propyl]-7H-quinazolino[3,2-a][1,4]benzo diazepine-5,13-dione;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[3-(diethylamino)propyl]-7H-quinazolino[3,2-a][1, 4]benzodiazepine-5,13-dione;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[3-(diethylamino)propyl]-7H-quinazolino[3,2-a][1,4]benzo diazepine-5,13-dione;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[3-(diethylamino)propyl]-7H-quinazolino[3,2-a][1,4]benzo diazepine-5,13-dione;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[3-(diethylamino)propyl]-7H-quinazolino[3,2-a][1,4]benzo diazepine-5,13-quinone;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H26N4O2.ClH/c1-3-25(4-2)14-9-15-26-16-21-24-19 -12-7-5-10-17(19)23(29)27(21)20-13-8-6-11-18(20)22(26)28;/h5-8,10-13H,3-4,9,14 -16H2,1-2H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KYRBHQIEDQEHIR-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.1822538" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H27ClN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)CCCN1CC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4C1=O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)CCCN1CC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4C1=O.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 562, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.1822538" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }